Gaussian 09 GINC-KIMIK2019 CBGUSER 000059725 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1555999999998 0 1 AuxInfo=1/0/N:21,22,13,12,19,11,15,10,18,14,16,17,20,9,8,7,2,3,4,5,6,1/E:(1,2)/CRV:7.3,12.3,13.3,17.1,19.1,21.1/rA:43OO1OO1OO1NNNCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s1;s7s11;s10;s8s11;s2s7s13;s3s14;s4s8;s9s17;s18;s5s6s16;s19;s19;s10;s11;s12;s12;s14;s13;s13;s16;s8;s18;s19;s3;s21;s21;s21;s22;s22;s22;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26160.inp" -scrdir="/scratch/" chk=000059725.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 19 21 21 21 22 22 22 10 11 15 16 34 17 20 43 20 10 12 15 14 17 31 18 41 42 13 23 12 14 24 25 26 15 28 29 16 27 20 30 18 19 32 21 22 33 35 36 37 38 39 40 1.4473 1.4543 1.2101 1.4213 0.9721 1.2301 1.3576 0.9809 1.2241 1.467 1.4495 1.3647 1.4445 1.3872 1.0159 1.4647 1.0193 1.0189 1.5379 1.0943 1.5447 1.5262 1.0961 1.0908 1.0948 1.5404 1.0927 1.0926 1.5371 1.097 1.5179 1.0958 1.5282 1.5472 1.097 1.5317 1.5327 1.0988 1.095 1.0955 1.095 1.0941 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 10 16 20 10 10 12 14 14 17 18 18 41 1 1 1 7 7 13 1 1 1 12 12 14 7 7 7 11 11 25 10 10 10 15 15 28 8 8 8 11 11 16 2 2 7 3 3 3 14 14 20 4 4 8 9 9 9 17 17 19 18 18 18 21 21 22 5 5 6 19 19 19 35 35 36 19 19 19 38 38 39 1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 34 43 12 15 15 17 31 31 41 42 42 7 13 23 13 23 23 12 14 24 14 24 24 11 25 26 25 26 26 15 28 29 28 29 29 11 16 27 16 27 27 7 13 13 14 20 30 20 30 30 8 18 18 17 19 32 19 32 32 21 22 33 22 33 33 6 16 16 35 36 37 36 37 37 38 39 40 39 40 40 109.2926 107.9218 111.8989 110.1058 95.2691 124.8073 122.8443 117.9764 119.1623 109.758 110.3453 106.3715 106.5712 119.8374 111.8528 87.5199 112.7503 115.3024 106.4294 108.4533 108.5895 112.9611 109.2181 111.0007 103.1558 111.2162 106.6364 115.7968 110.1469 109.3991 85.6956 115.5176 115.4177 113.9263 114.0628 110.3831 109.7081 111.6268 108.3288 111.8378 108.4557 106.7314 132.6359 135.8731 91.182 110.9008 108.3672 106.5494 113.0283 110.7559 106.9479 124.6544 122.8081 112.5359 106.9362 111.266 107.4726 113.2328 108.8508 108.8978 111.8189 113.985 107.09 109.7286 107.1873 106.6383 122.9662 112.3484 124.6773 111.8117 110.5935 110.7884 107.6879 108.1983 107.6019 111.5256 111.983 110.3069 108.3623 107.0495 107.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 10 10 10 34 34 34 43 43 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 17 17 17 31 31 31 14 14 31 31 41 41 41 42 42 42 1 1 1 7 7 7 23 23 23 1 1 1 14 14 14 24 24 24 1 1 1 12 12 12 24 24 24 10 10 28 28 29 29 8 8 8 11 11 11 27 27 27 3 3 14 14 30 30 4 4 4 8 8 8 9 9 9 17 17 17 32 32 32 18 18 18 22 22 22 33 33 33 18 18 18 21 21 21 33 33 33 1 1 1 1 1 1 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 11 11 11 16 16 16 20 20 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 13 23 12 14 24 14 20 30 6 16 1 13 23 1 13 23 11 25 26 11 25 26 2 13 2 13 11 16 27 11 16 27 4 18 4 18 17 19 32 17 19 32 15 28 29 15 28 29 15 28 29 7 25 26 7 25 26 7 25 26 8 16 27 8 16 27 8 16 27 2 7 2 7 2 7 3 20 30 3 20 30 3 20 30 5 6 5 6 5 6 9 19 32 9 19 32 21 22 33 21 22 33 21 22 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 0.6991 97.5121 -122.946 11.9546 -109.8588 129.422 -57.2195 67.392 -177.8313 0.2749 179.2866 -14.2259 -134.6701 108.8602 115.8799 -4.5643 -121.034 20.7963 145.5562 -95.2441 -91.1412 33.6187 152.8184 -169.6629 4.5535 -50.6795 123.5369 -116.7008 118.7533 1.5224 61.7844 -62.7615 -179.9925 -0.0059 -179.5567 -178.4739 1.9753 -58.3365 177.5387 58.4037 58.5753 -65.5496 175.3154 -103.6763 10.8266 141.6818 4.0371 118.5401 -110.6047 118.0961 -127.4009 3.4543 -19.7853 -141.5043 93.7257 99.1179 -22.601 -147.371 -136.8349 101.4461 -23.3238 172.6705 -62.906 54.5261 54.9475 179.371 -63.1969 -68.1155 56.3079 173.74 169.5506 -4.3371 53.4962 -120.3915 -74.4869 111.6253 65.3815 -56.5448 -176.5327 -57.9642 -179.8905 60.1216 -176.4269 61.6467 -58.3411 175.5615 -5.4468 -61.1005 117.8913 61.0461 -119.9622 -34.2826 88.6274 -150.1072 145.2778 -91.8122 29.4532 -62.9672 62.2096 179.8975 176.5518 -58.2714 59.4166 55.3129 -179.5103 -61.8224 66.7715 -173.23 -54.0087 -60.7272 59.2713 178.4927 -176.1519 -56.1534 63.0679 57.8055 -63.8236 176.6232 -175.9152 62.4558 -57.0975 -60.142 178.229 58.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13567 LenP2D= 42831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.73D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00070 0.00201 0.00309 0.00318 0.00341 0.00383 0.00480 0.00578 0.00632 0.00787 0.00822 0.01171 0.01407 0.01702 0.02080 0.02165 0.02937 0.03412 0.03454 0.03709 0.04009 0.04108 0.04132 0.04485 0.04578 0.04728 0.04766 0.04848 0.04938 0.05081 0.05361 0.05397 0.05470 0.05562 0.05639 0.05650 0.05855 0.05918 0.06133 0.06270 0.06479 0.06789 0.06960 0.07337 0.07471 0.07885 0.08149 0.08347 0.09595 0.09903 0.14353 0.14750 0.15218 0.15695 0.15724 0.15812 0.15900 0.16025 0.16085 0.16264 0.16367 0.16616 0.16638 0.16898 0.17198 0.17358 0.18231 0.18356 0.19024 0.19651 0.20606 0.21440 0.22508 0.23039 0.23363 0.24551 0.24797 0.25658 0.25832 0.26859 0.27044 0.27739 0.28828 0.29418 0.29608 0.30007 0.31229 0.31710 0.32392 0.33766 0.33913 0.34038 0.34075 0.34176 0.34190 0.34213 0.34244 0.34296 0.34329 0.34377 0.34426 0.34436 0.34534 0.34685 0.34741 0.35259 0.35497 0.37207 0.40072 0.40465 0.43078 0.43650 0.44513 0.45263 0.46668 0.48318 0.50628 0.51732 0.52824 0.82177 0.88973 0.93831 RFO step: Lambda=-2.22740484D-09. 1 2 0.00070118 0.00000031 0.00000023 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.78830 2.82920 2.34323 2.76760 1.88290 2.40339 2.61020 1.88083 2.37068 2.81805 2.79555 2.71579 2.77533 2.61364 1.93707 2.77776 1.93373 1.94370 2.94109 2.08312 2.98930 2.92055 2.09345 2.08603 2.08326 2.95573 2.07934 2.08051 2.93088 2.08613 2.88662 2.09376 2.93526 2.97753 2.09709 2.91677 2.91837 2.10156 2.08688 2.08925 2.09245 2.09002 2.08777 2.08865 1.85767 1.88432 1.93468 1.94414 1.61254 2.24188 2.15650 2.01170 2.11441 1.99097 1.94029 1.94459 1.81234 1.99333 1.92885 1.56773 2.03063 2.08843 1.85778 1.86021 1.89521 1.99211 1.93868 1.91510 1.78672 1.92242 1.95305 1.95648 1.93726 1.90624 1.48842 1.98278 2.03232 1.98153 2.01432 1.93037 1.94439 1.89363 1.89634 1.91665 1.89803 1.91461 2.29965 2.38581 1.59751 1.88226 1.90193 1.92958 1.97639 1.88108 1.89282 2.13200 2.12797 2.02299 1.92822 1.95168 1.90549 1.92342 1.89001 1.86280 1.90976 1.94288 1.87842 1.93740 1.89578 1.89803 2.16410 1.96541 2.15325 1.90621 1.93526 1.94936 1.89754 1.88996 1.88426 1.95968 1.91454 1.92950 1.88545 1.88613 1.88651 0.54599 2.22430 -1.64378 -0.45139 -2.58408 1.63708 -2.44851 -0.29655 1.78216 -0.01051 -3.12177 -0.45364 -2.45962 1.66960 1.87147 -0.13451 -2.28847 0.17336 2.25706 -1.90213 -1.77458 0.30911 2.43311 -2.98745 0.13389 -0.89385 2.22748 -1.72668 2.44459 0.36392 1.45128 -0.66064 -2.74131 0.05176 -3.11244 -3.12826 -0.00928 -1.77580 2.35821 0.30086 0.44090 -1.70828 2.51755 -1.71089 0.27267 2.54608 0.12385 2.10741 -1.90237 2.22862 -2.07100 0.20241 0.16879 -1.89086 2.25538 2.21572 0.15606 -1.98089 -1.89121 2.33232 0.19537 -3.08445 -0.98605 1.10914 1.15321 -3.03158 -0.93638 -1.03555 1.06285 -3.12514 2.99098 -0.12858 1.00617 -2.11339 -1.24851 1.91511 0.86903 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0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00002 0.00003 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00015 0.00017 0.00017 0.00019 0.00017 0.00019 0.00001 0.00002 0.00002 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00010 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00002 0.00000 0.00002 0.00010 0.00002 0.00014 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00011 0.00006 0.00008 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00013 -0.00012 -0.00015 0.00018 0.00017 0.00019 -0.00017 -0.00015 -0.00016 0.00002 0.00004 0.00004 0.00007 0.00003 -0.00008 -0.00005 -0.00009 0.00007 0.00009 0.00005 0.00017 0.00020 0.00016 0.00003 0.00005 -0.00005 -0.00002 0.00005 0.00006 0.00007 0.00017 0.00017 0.00019 0.00015 0.00015 0.00003 0.00002 -0.00163 -0.00161 -0.00167 -0.00135 -0.00133 -0.00138 0.00003 0.00006 0.00007 0.00005 0.00008 0.00009 0.00008 0.00011 0.00012 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00017 0.00006 0.00004 0.00004 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00006 -0.00003 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00016 0.00018 0.00017 0.00019 0.00016 0.00019 0.00059 0.00059 0.00056 0.00059 0.00060 0.00057 0.00030 0.00027 0.00031 0.00040 0.00036 0.00040 0.00042 0.00038 0.00042 0.00012 0.00012 0.00012 0.00017 0.00017 0.00017 0.00014 0.00014 0.00014 0.00043 0.00046 0.00042 0.00037 0.00040 0.00037 0.00038 0.00041 0.00038 2.78833 2.82920 2.34322 2.76759 1.88289 2.40340 2.61021 1.88083 2.37068 2.81805 2.79558 2.71584 2.77533 2.61361 1.93708 2.77775 1.93370 1.94369 2.94108 2.08311 2.98927 2.92057 2.09345 2.08603 2.08326 2.95572 2.07934 2.08051 2.93088 2.08613 2.88662 2.09377 2.93525 2.97756 2.09710 2.91676 2.91834 2.10157 2.08689 2.08925 2.09246 2.09002 2.08777 2.08865 1.85770 1.88433 1.93468 1.94414 1.61252 2.24179 2.15648 2.01170 2.11442 1.99108 1.94031 1.94473 1.81235 1.99330 1.92883 1.56774 2.03065 2.08845 1.85781 1.86019 1.89520 1.99212 1.93868 1.91509 1.78674 1.92240 1.95302 1.95650 1.93727 1.90623 1.48842 1.98279 2.03232 1.98155 2.01429 1.93037 1.94441 1.89360 1.89635 1.91666 1.89804 1.91461 2.29965 2.38582 1.59750 1.88226 1.90193 1.92959 1.97641 1.88107 1.89281 2.13198 2.12795 2.02303 1.92811 1.95174 1.90558 1.92344 1.89000 1.86277 1.90972 1.94286 1.87845 1.93740 1.89577 1.89806 2.16410 1.96542 2.15324 1.90619 1.93526 1.94936 1.89755 1.88997 1.88427 1.95968 1.91451 1.92951 1.88545 1.88612 1.88654 0.54586 2.22417 -1.64393 -0.45121 -2.58391 1.63728 -2.44868 -0.29670 1.78200 -0.01049 -3.12173 -0.45360 -2.45955 1.66963 1.87139 -0.13456 -2.28856 0.17343 2.25715 -1.90208 -1.77441 0.30931 2.43326 -2.98742 0.13394 -0.89390 2.22746 -1.72662 2.44465 0.36399 1.45145 -0.66047 -2.74113 0.05191 -3.11230 -3.12823 -0.00925 -1.77743 2.35659 0.29919 0.43955 -1.70961 2.51617 -1.71086 0.27273 2.54615 0.12390 2.10749 -1.90228 2.22871 -2.07089 0.20253 0.16864 -1.89101 2.25522 2.21557 0.15591 -1.98105 -1.89137 2.33215 0.19520 -3.08439 -0.98601 1.10918 1.15325 -3.03156 -0.93637 -1.03551 1.06287 -3.12513 2.99095 -0.12863 1.00613 -2.11345 -1.24855 1.91506 0.86901 -1.23692 2.95259 -1.25994 2.91732 0.82364 2.93816 0.83223 -1.26144 -3.05909 0.11263 -0.96435 2.20737 1.12261 -1.98885 -0.25250 1.91302 -2.33856 2.91165 -1.20601 0.82559 -1.12448 1.02337 3.10175 3.00691 -1.12843 0.94994 0.95836 3.10621 -1.09861 1.01394 3.10462 -1.07614 -1.13714 0.95354 3.05596 3.06003 -1.13247 0.96995 1.03584 -1.06074 -3.13954 -3.11543 1.07118 -1.00763 -1.03078 -3.12736 1.07702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004022 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.821977e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 19 21 21 21 22 22 22 10 11 15 16 34 17 20 43 20 10 12 15 14 17 31 18 41 42 13 23 12 14 24 25 26 15 28 29 16 27 20 30 18 19 32 21 22 33 35 36 37 38 39 40 1.4755 1.4971 1.24 1.4645 0.9964 1.2718 1.3813 0.9953 1.2545 1.4912 1.4793 1.4371 1.4686 1.3831 1.0251 1.4699 1.0233 1.0286 1.5564 1.1023 1.5819 1.5455 1.1078 1.1039 1.1024 1.5641 1.1003 1.101 1.551 1.1039 1.5275 1.108 1.5533 1.5756 1.1097 1.5435 1.5443 1.1121 1.1043 1.1056 1.1073 1.106 1.1048 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 10 16 20 10 10 12 14 14 17 18 18 41 1 1 1 7 7 13 1 1 1 12 12 14 7 7 7 11 11 25 10 10 10 15 15 28 8 8 8 11 11 16 2 2 7 3 3 3 14 14 20 4 4 8 9 9 9 17 17 19 18 18 18 21 21 22 5 5 6 19 19 19 35 35 36 19 19 19 38 38 39 1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 34 43 12 15 15 17 31 31 41 42 42 7 13 23 13 23 23 12 14 24 14 24 24 11 25 26 25 26 26 15 28 29 28 29 29 11 16 27 16 27 27 7 13 13 14 20 30 20 30 30 8 18 18 17 19 32 19 32 32 21 22 33 22 33 33 6 16 16 35 36 37 36 37 37 38 39 40 39 40 40 106.4367 107.9636 110.8491 111.3913 92.392 128.4505 123.5581 115.262 121.1466 114.0744 111.1705 111.4168 103.8392 114.2094 110.5151 89.8245 116.3465 119.6582 106.4432 106.5822 108.5874 114.1397 111.078 109.727 102.3716 110.1463 111.9013 112.098 110.9966 109.2197 85.2802 113.6048 116.4434 113.5333 115.4123 110.602 111.4056 108.497 108.6522 109.8162 108.7493 109.6992 131.7603 136.6966 91.5304 107.8453 108.9727 110.5568 113.2387 107.7777 108.4506 122.1543 121.924 115.9086 110.4788 111.8233 109.1766 110.2039 108.2898 106.7308 109.421 111.3189 107.6253 111.0051 108.6201 108.7494 123.9938 112.6099 123.3721 109.2178 110.8824 111.6901 108.7211 108.2867 107.9603 112.2814 109.6949 110.5523 108.0286 108.0672 108.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 10 10 10 34 34 34 43 43 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 17 17 17 31 31 31 14 14 31 31 41 41 41 42 42 42 1 1 1 7 7 7 23 23 23 1 1 1 14 14 14 24 24 24 1 1 1 12 12 12 24 24 24 10 10 28 28 29 29 8 8 8 11 11 11 27 27 27 3 3 14 14 30 30 4 4 4 8 8 8 9 9 9 17 17 17 32 32 32 18 18 18 22 22 22 33 33 33 18 18 18 21 21 21 33 33 1 1 1 1 1 1 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 11 11 11 16 16 16 20 20 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 13 23 12 14 24 14 20 30 6 16 1 13 23 1 13 23 11 25 26 11 25 26 2 13 2 13 11 16 27 11 16 27 4 18 4 18 17 19 32 17 19 32 15 28 29 15 28 29 15 28 29 7 25 26 7 25 26 7 25 26 8 16 27 8 16 27 8 16 27 2 7 2 7 2 7 3 20 30 3 20 30 3 20 30 5 6 5 6 5 6 9 19 32 9 19 32 21 22 33 21 22 33 21 22 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 31.2829 127.4428 -94.1816 -25.8627 -148.0568 93.798 -140.2895 -16.9912 102.1101 -0.6022 -178.8644 -25.9917 -140.926 95.6612 107.2274 -7.7069 -131.1197 9.933 129.3199 -108.9843 -101.676 17.7109 139.4067 -171.168 7.6713 -51.214 127.6253 -98.9313 140.0648 20.8509 83.1522 -37.8518 -157.0657 2.9653 -178.3299 -179.2363 -0.5315 -101.7458 135.1153 17.2378 25.2615 -97.8775 144.245 -98.0268 15.623 145.8795 7.096 120.7457 -108.9978 127.6908 -118.6595 11.5971 9.6711 -108.3385 129.2235 126.9512 8.9416 -113.4964 -108.3585 133.6319 11.1939 -176.7261 -56.4965 63.5493 66.0739 -173.6966 -53.6508 -59.3328 60.8968 -179.0574 171.3704 -7.3672 57.6495 -121.0881 -71.5346 109.7278 49.7919 -70.8685 169.1723 -72.1878 167.1518 47.1926 168.3458 47.6854 -72.2738 -175.2823 6.443 -55.2631 126.4622 64.3113 -113.9634 -14.5008 109.5742 -134.0214 166.7912 -69.1338 47.2706 -64.4452 58.6198 177.6993 172.2602 -64.6748 54.4047 54.8858 177.9508 -62.9698 58.0873 177.875 -61.6654 -65.1636 54.6241 175.0837 175.3185 -64.8938 55.5658 59.3248 -60.8022 -179.9069 -178.5219 61.3511 -57.7537 -59.0813 -179.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1555999999998 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4.881324 2.473747 5.379284 5.300439 6.159082 2.490564 1.469928 6.914797 4.723157 4.725978 7.801794 3.889194 6.909570 4.827070 1.553274 0.000000 6.358235 7.394465 5.223725 3.477646 6.547052 6.279613 6.171453 3.118214 2.522960 6.991439 4.871272 4.706008 8.060553 4.485779 7.148428 5.474421 2.566280 1.575643 0.000000 4.159050 6.926198 2.435763 4.451625 1.381260 1.254510 5.931258 3.080716 5.966713 5.598182 3.902954 5.170048 6.247049 2.570674 6.344443 1.527534 3.991589 4.996486 5.981426 0.000000 7.823604 8.904499 6.264882 4.826538 7.704421 7.132521 7.689287 4.459582 3.035148 8.488910 6.336382 6.228387 9.594806 5.887832 8.684703 6.699843 3.916792 2.546039 1.543487 7.058029 0.000000 6.421920 6.703147 6.128881 3.525649 7.252664 7.378769 5.667407 3.819707 3.014746 6.739585 4.977323 4.319343 7.703156 4.932300 6.593213 6.194655 3.090036 2.576222 1.544333 6.868708 2.544831 0.000000 2.128918 4.238550 5.227158 6.236984 6.464226 7.271034 2.213156 5.413931 8.573462 1.102339 2.927011 3.080934 2.309821 4.342169 3.011078 4.839441 6.246534 7.521368 7.409346 6.240422 8.848519 7.156835 0.000000 2.127447 5.257527 2.702358 4.365915 4.929544 5.059909 3.061807 2.744380 6.164263 2.906025 1.107808 2.233833 4.346803 2.184397 4.292188 2.777645 3.841312 4.883979 4.758047 4.255464 6.112099 4.980549 3.059873 0.000000 3.145314 3.064194 4.882795 2.462668 5.058371 6.169593 2.128822 2.952384 4.854114 3.256095 2.243803 1.103878 3.876868 2.664183 2.774643 4.177524 2.893774 4.187269 4.400334 5.114131 5.936002 3.943070 4.050340 3.051606 0.000000 3.279238 4.068798 4.843625 3.822367 6.177285 6.800516 2.149517 3.452540 5.621698 3.134464 2.228750 1.102416 4.252242 3.318474 3.437027 4.618998 3.742025 4.692838 4.308241 5.874394 5.755808 3.761598 3.448878 2.383797 1.798632 0.000000 2.689447 4.336762 3.389331 2.494596 2.557237 3.891905 3.565119 2.100623 4.961676 3.746011 2.168871 2.806467 4.276269 1.103934 3.892007 2.185955 2.618765 4.138624 4.969653 2.732348 6.398299 5.264234 4.641475 3.087441 2.510089 3.705279 0.000000 2.642853 3.044113 6.015962 5.937439 5.337437 6.986979 2.957597 5.838579 8.676692 2.237066 3.861899 3.982995 1.100337 4.481017 2.243107 4.923817 6.406512 7.936178 8.387006 5.774298 9.917370 8.176153 3.053622 4.691851 4.282589 4.939635 4.067496 0.000000 3.465644 3.132693 7.055816 6.923203 7.001719 8.467288 2.884897 6.836800 9.582098 2.271659 4.558478 4.296229 1.100960 5.606556 2.266378 6.202734 7.373956 8.821464 8.991445 7.278419 10.517801 8.545754 2.599668 5.177102 4.806195 4.978543 5.375438 1.809806 0.000000 2.333675 5.904339 2.124162 4.922377 2.715331 3.113304 4.517993 3.389164 6.970089 3.793891 2.639268 4.120208 4.579488 2.163887 5.031913 1.107971 4.576365 5.834668 6.421131 2.152265 7.703822 7.000809 4.287860 2.946918 4.468395 4.865549 2.576699 4.204074 5.512574 0.000000 4.222690 6.651809 2.279135 3.244513 4.094529 3.582472 5.108923 1.025056 4.053635 5.331348 2.951828 3.779686 6.469492 2.119565 6.068165 2.573044 2.104812 2.643590 3.003102 3.216766 4.143681 3.996167 5.774893 2.820964 3.796657 3.904787 2.973739 6.538658 7.477285 3.583182 0.000000 6.434998 7.862861 4.575579 3.237601 5.199596 4.703028 6.847782 2.675504 2.112784 7.420918 5.110990 5.417974 8.363484 4.093858 7.625092 4.689562 2.173950 1.109734 2.172761 4.652975 2.696062 3.505683 7.991952 5.166130 4.985194 5.431197 4.448225 8.407780 9.407870 5.771241 2.512590 0.000000 5.754797 7.340224 4.416239 3.803701 6.307241 5.846262 5.796075 2.748097 3.452758 6.440839 4.269625 4.337260 7.651413 4.028511 6.911600 4.874653 2.728811 2.186449 1.112099 5.564841 2.171464 2.173891 6.744498 3.951496 4.284560 3.886452 4.726539 7.996794 8.560171 5.784685 2.378350 2.492012 0.000000 4.486645 8.015082 0.996386 5.502713 3.716128 2.153793 6.353392 3.334069 6.530995 5.891098 3.995672 5.454238 6.988699 3.206311 7.194374 2.009427 4.596075 5.221360 5.673719 2.347821 6.548817 6.744434 6.159204 3.695089 5.752960 5.800129 4.037132 6.779567 7.919281 2.656432 2.776226 4.713660 4.909586 0.000000 8.484899 9.163673 7.079026 4.936731 8.080110 7.669355 8.213172 5.037246 2.657338 9.119338 7.011815 6.773208 10.109794 6.469901 9.087472 7.360285 4.226680 2.750740 2.173481 7.581544 1.104332 2.820874 9.564771 6.922122 6.321275 6.360462 6.825142 10.406537 11.046577 8.378803 4.878146 2.998979 3.083133 7.341097 0.000000 8.254241 9.334408 6.805668 5.632452 8.583109 7.963199 7.985525 5.172954 4.026302 8.802404 6.760653 6.566805 9.980713 6.532847 9.072355 7.360703 4.747958 3.521638 2.195724 7.872695 1.105584 2.761697 9.047763 6.411054 6.394946 5.927513 7.121650 10.402702 10.838730 8.312044 4.798334 3.731747 2.551503 7.141444 1.795998 0.000000 8.047420 9.527957 5.996771 5.260600 7.555756 6.678417 8.218664 4.551747 3.450890 8.865795 6.597362 6.741917 10.016993 5.997885 9.231915 6.568862 4.205766 2.819431 2.207196 6.793048 1.107278 3.517723 9.208787 6.304868 6.504325 6.348918 6.578381 10.258180 10.972262 7.617469 4.048050 2.506662 2.503790 6.121344 1.792477 1.789792 0.000000 5.531436 5.612886 5.773825 2.958798 6.732314 7.126618 4.603258 3.410840 3.378730 5.742696 4.152025 3.301775 6.643034 4.270724 5.498152 5.663253 2.759121 2.846584 2.214360 6.451087 3.522347 1.105991 6.209776 4.295239 2.896860 2.796352 4.521963 7.145198 7.473014 6.356838 3.800613 3.852594 2.537026 6.497783 3.836666 3.788787 4.388164 0.000000 7.203957 6.999612 6.989641 3.681603 7.691417 7.953477 6.318522 4.503347 2.675229 7.490540 5.803423 5.037394 8.306790 5.628242 7.075940 6.931787 3.496302 2.818593 2.180724 7.449457 2.796708 1.104801 7.994217 5.937739 4.467074 4.583352 5.788394 8.745406 9.153398 7.758899 4.783456 3.800190 3.090817 7.557462 2.621550 3.101412 3.832502 1.788893 0.000000 6.907469 7.257138 6.641313 4.564950 8.156525 8.154372 6.041593 4.607118 4.026953 7.101104 5.474988 4.771618 8.155286 5.658173 7.080241 6.870191 4.081625 3.541141 2.192038 7.674239 2.781053 1.105265 7.368690 5.304566 4.591609 3.995185 6.101259 8.734569 8.914378 7.629740 4.640305 4.343635 2.527738 7.282520 3.179265 2.538499 3.783976 1.789706 1.788989 0.000000 7.741008 8.101408 6.541931 3.350374 6.071229 6.170720 7.733245 4.225832 1.023286 8.563333 6.499538 6.409957 9.210718 5.449412 8.211471 6.281477 3.074476 2.105935 3.326429 6.003061 3.576688 4.007549 9.302055 6.833812 5.635550 6.509758 5.368227 9.215629 10.254027 7.286428 4.491994 2.274179 4.182746 6.700884 3.100860 4.633222 3.739854 4.388439 3.645061 4.987320 0.000000 6.926010 6.678045 6.523545 2.284617 6.033496 6.596008 6.496096 3.864373 1.028561 7.514247 5.700726 5.258181 8.063004 4.916434 6.901044 6.087951 2.490035 2.076214 3.055327 6.109446 3.817402 3.094057 8.285949 6.165755 4.367921 5.351087 4.708620 8.179997 9.053606 6.967978 4.411813 2.918278 3.951260 6.919002 3.432721 4.704871 4.373350 3.190596 2.622915 4.159947 1.695199 0.000000 5.328560 7.188634 4.400452 4.841602 0.995290 2.439397 6.848958 4.367400 6.367388 6.624433 5.263616 6.244642 6.859774 3.877578 6.879074 3.297193 4.793216 5.802611 7.090324 1.969024 8.134293 7.876954 7.448637 5.881503 5.915302 7.099853 3.454444 6.173436 7.886065 3.615436 4.765471 5.513630 6.930894 4.258265 8.432092 9.073821 7.910453 7.434361 8.232875 8.822599 6.193456 6.353587 0.000000 0.3078561 0.1977118 0.1465552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 254 255 256 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13268 LenP2D= 41535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.84D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1121.60208055446 -1121.36379305275 0.238287501713 -1121.94370131566 -0.579908262906 -1122.00375231323 -0.060050997569 -1122.14335787466 -0.139605561432 -1122.14900933709 -0.005651462432 -1122.14950220320 -0.000492866111 -1122.14971442817 -0.000212224968 -1122.14973057313 -0.000016144960 -1122.14976422666 -0.000033653529 -1122.14976375343 0.000000473230 -1122.14976467237 -0.000000918946 -1122.14976484640 -0.000000174030 -1122.14976487394 -0.000000027540 -1122.14976487572 -0.000000001774 -1122.14976487591 -0.000000000190 -1122.14976487595 -0.000000000046 -1122.14976488 17 1.118700389771e+03 -6.694209320775e+03 2.419130336844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13559113e-01 -5.63308202e-03 -9.40907727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018172498 -0.008407627 -0.001871345 -0.036668878 0.024569122 0.029874103 0.016926264 -0.004204493 -0.021039824 0.019442634 0.012286388 0.039421775 0.014840630 0.016749887 0.016835912 -0.024614730 -0.029516884 -0.011227203 -0.014688597 0.004328857 -0.040036913 0.001981122 -0.004277511 0.003051343 -0.013919381 -0.003011616 0.000391503 0.014868459 0.011415561 -0.002263502 -0.009794813 -0.000561754 -0.004319907 -0.001668113 0.015476625 -0.020323037 0.015515937 0.000180744 0.019476009 0.007122400 0.000407764 0.010542798 0.027213167 -0.017266936 0.021761763 0.006494947 -0.001515882 0.007535665 -0.013761720 -0.009358046 -0.044434262 -0.007503358 0.002958204 0.010982872 -0.001691117 0.005504695 -0.002319211 0.006012344 0.015930836 -0.001326119 -0.001938597 -0.003641162 -0.001812898 0.005541741 0.000289157 0.001581329 0.005990111 -0.007136497 -0.005787066 0.002040783 -0.006666355 -0.004330206 -0.004985204 -0.000901142 0.002737762 -0.006548810 -0.001157757 -0.008588669 -0.003792087 0.003461466 0.005557834 -0.000003169 -0.004247343 0.002713660 0.006628957 0.000497722 0.003477283 0.005874530 0.004513187 -0.001604923 -0.005326264 0.000626569 -0.004117209 -0.002155419 -0.004153011 -0.006580654 0.006179539 -0.001107523 -0.007222550 -0.017132669 -0.007367152 -0.006303420 -0.002011593 -0.002306218 0.004996590 -0.000138780 0.005993128 -0.003665605 -0.003132904 -0.006188383 -0.003976646 0.006160750 0.001264388 0.005065200 -0.003857381 0.000068379 0.005383588 -0.002674798 0.004310874 -0.003685184 -0.003237263 -0.010350323 0.003046209 0.000091316 0.009007324 0.005230887 -0.005852484 -0.006497260 0.007172270 0.044434262 0.012027839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.19121047263 -1122.19122508811 -0.000014615476 -1122.19122489595 0.000000192160 -1122.19122515487 -0.000000258925 -1122.19122517512 -0.000000020253 -1122.19122517772 -0.000000002594 -1122.19122517783 -0.000000000108 -1122.19122517784 -0.000000000014 -1122.19122518 8 1.117102723073e+03 -6.548771682290e+03 2.347803074124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846479 -18.804472 -18.790145 -18.789748 -18.758890 -18.745072 -14.040047 -14.035253 -13.971293 -10.071033 -10.012572 -10.007226 -9.999547 -9.993911 -9.976499 -9.969332 -9.947463 -9.943451 -9.923688 -9.907814 -9.876808 -9.876211 -1.055540 -0.986667 -0.980827 -0.961417 -0.958369 -0.954368 -0.873880 -0.860887 -0.807513 -0.753447 -0.729197 -0.711613 -0.673297 -0.633478 -0.620441 -0.609526 -0.597735 -0.577813 -0.558011 -0.552291 -0.511170 -0.502810 -0.497567 -0.481358 -0.472323 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1.18589 1.02139 0.48000 0.40174 0.22710 1.13255 0.85915 0.97695 0.85772 1.03044 1.08982 1.25118 0.33859 0.27789 0.43219 1.15948 0.83065 0.84768 0.73175 0.91907 1.10892 0.98036 0.07764 0.34422 0.12349 1.15914 0.83112 0.81951 0.73436 0.95149 1.13330 1.03354 0.11371 0.41515 0.19890 1.15929 0.83117 0.82928 0.77929 1.08647 1.04017 0.95643 0.38737 0.28974 0.23739 1.17454 0.81402 0.76182 0.52065 0.84230 0.69804 0.96184 0.02680 0.06061 0.15963 1.17452 0.81391 0.74692 0.57374 0.69270 0.87917 0.95032 -0.00372 0.04344 0.16025 1.17431 0.81414 0.73208 0.68099 0.81688 0.85316 0.97202 0.07344 0.11816 0.21869 1.17429 0.81414 0.73503 0.66366 0.91135 0.92418 0.83905 0.16007 0.22424 0.10325 1.17432 0.81400 0.73291 0.60216 0.77216 0.86352 0.97115 -0.01274 0.01159 0.20303 1.17466 0.81402 0.79641 0.27633 0.86047 0.75640 0.82599 0.12452 0.15118 0.07297 1.17438 0.81397 0.73963 0.61404 0.95951 0.88278 0.73011 0.20475 0.05317 0.01573 1.17458 0.81394 0.78982 0.28614 0.91487 0.73966 0.81096 0.06729 0.13324 0.07551 1.17437 0.81404 0.72375 0.64680 0.82794 0.91275 0.84483 0.08106 0.20277 0.04149 1.17440 0.81413 0.72865 0.53644 0.87836 0.85366 0.85661 0.06948 0.02606 0.07145 1.17466 0.81387 0.81013 0.24069 0.74616 0.87228 0.81037 0.15695 0.12704 0.09926 1.17426 0.81430 0.72516 0.69548 0.87179 0.91060 0.92124 0.15036 0.21659 0.23353 1.17424 0.81431 0.72276 0.70707 0.92163 0.86448 0.92295 0.23391 0.14208 0.22517 0.51680 0.23572 0.51526 0.23272 0.50458 0.19183 0.51465 0.25308 0.50475 0.18636 0.50422 0.23152 0.50763 0.23809 0.50312 0.20194 0.48462 0.18979 0.51496 0.25341 0.51812 0.29966 0.47092 0.15276 0.50567 0.24146 0.51079 0.27782 0.51213 0.29132 0.51361 0.25994 0.50728 0.25008 0.51094 0.28002 0.50326 0.22309 0.49078 0.20509 0.46851 0.13426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.306039 -0.176135 -0.477866 -0.274779 -0.389904 -0.246489 -0.123269 -0.390214 -0.596594 -0.020259 -0.031273 -0.453871 -0.549266 -0.132120 0.147048 -0.188071 0.193982 -0.269802 -0.009236 0.148604 -0.713307 -0.728580 0.247481 0.252014 0.303590 0.232272 0.308896 0.264263 0.254282 0.294937 0.325591 0.231631 0.182218 0.376321 0.252865 0.211393 0.196552 0.226447 0.242637 0.209033 0.273650 0.304137 0.397228 0.00000 2.00398540e-01 -1.57464947e+00 -1.14022633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5094 -4.0024 -2.8982 4.9677 -124.2280 -135.4117 -137.0100 0.8564 -4.3507 -19.7727 7.9886 -3.1951 -4.7935 0.8564 -4.3507 -19.7727 104.6270 -78.1882 -24.9051 3.0581 -24.7045 -8.2456 -21.4585 -61.6093 -5.3719 -23.4645 -5610.9007 -3384.8076 -1150.3262 89.5877 -331.7537 -325.0134 -338.3068 -354.9750 -250.6480 -1485.6641 -1150.7478 -666.8333 -129.4560 -153.1136 -109.3720 0 -1122.1912252 9.546E-9 4.826E-6 5.9393094,-2.3754722,-3.5638373,0.6367366,-3.234606,-14.7005503 C01 [X(C13H21N3O6)] 0.2003985 -1.5746495 -1.1402263 @ -0.000001741 -0.000007957 -0.000002524 -0.000002547 0.000009360 -0.000003732 0.000001719 -0.000004020 0.000004372 0.000001529 0.000007653 0.000002385 0.000001437 0.000005967 0.000012100 0.000003534 0.000000695 0.000009455 0.000000381 0.000009730 -0.000023626 0.000003414 0.000005506 0.000002865 -0.000006925 -0.000000539 -0.000000726 0.000004401 0.000010104 -0.000001775 0.000000932 0.000006493 0.000001871 -0.000006475 -0.000011127 -0.000005319 -0.000006444 0.000001888 -0.000006682 0.000001105 -0.000000028 0.000004837 0.000007502 0.000001246 0.000004098 -0.000003594 -0.000001736 0.000006023 0.000004247 -0.000006160 -0.000006484 0.000000759 0.000003962 0.000003780 0.000000252 -0.000004864 -0.000003775 0.000001466 0.000002559 0.000004212 -0.000001497 -0.000005186 0.000000864 -0.000001309 -0.000003780 -0.000004184 -0.000001742 -0.000003445 -0.000004751 -0.000000031 -0.000003900 -0.000000497 -0.000001137 0.000003817 -0.000003106 -0.000001279 -0.000000482 -0.000003835 0.000000127 0.000002443 0.000002925 0.000001521 0.000005182 -0.000002295 -0.000001014 0.000004838 -0.000005157 0.000001813 0.000000229 0.000004251 0.000000356 -0.000005339 0.000003031 -0.000002922 0.000001440 0.000005433 -0.000000883 -0.000004721 -0.000000124 -0.000000610 -0.000005152 0.000007862 0.000000461 -0.000003749 0.000000643 -0.000000161 -0.000007230 -0.000001645 -0.000000754 -0.000006632 0.000002760 -0.000000946 -0.000000186 -0.000005201 -0.000000051 -0.000001004 -0.000004231 -0.000002175 -0.000005455 -0.000006383 0.000002201 0.000004496 0.000004430 0.000002379 0.000000034 -0.000001224 0.000002701 0.000005049 0.000009079 294.1555999999998 AuxInfo=1/0/N:21,22,13,12,19,11,15,10,18,14,16,17,20,9,8,7,2,3,4,5,6,1/E:(1,2)/CRV:7.3,12.3,13.3,17.1,19.1,21.1/rA:43OO1OO1OO1NNNCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s1;s7s11;s10;s8s11;s2s7s13;s3s14;s4s8;s9s17;s18;s5s6s16;s19;s19;s10;s11;s12;s12;s14;s13;s13;s16;s8;s18;s19;s3;s21;s21;s21;s22;s22;s22;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000059725 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H21N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1555999999998 0 1 AuxInfo=1/0/N:21,22,13,12,19,11,15,10,18,14,16,17,20,9,8,7,2,3,4,5,6,1/E:(1,2)/CRV:7.3,12.3,13.3,17.1,19.1,21.1/rA:43OO1OO1OO1NNNCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s1;s7s11;s10;s8s11;s2s7s13;s3s14;s4s8;s9s17;s18;s5s6s16;s19;s19;s10;s11;s12;s12;s14;s13;s13;s16;s8;s18;s19;s3;s21;s21;s21;s22;s22;s22;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29197.inp" -scrdir="/scratch/" chk=000059725-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000059725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000053 0.084350 0.026347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1961.6746459777 262 612 262 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1555999999998 AuxInfo=1/0/N:21,22,13,12,19,11,15,10,18,14,16,17,20,9,8,7,2,3,4,5,6,1/E:(1,2)/CRV:7.3,12.3,13.3,17.1,19.1,21.1/rA:43OO1OO1OO1NNNCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s1;s7s11;s10;s8s11;s2s7s13;s3s14;s4s8;s9s17;s18;s5s6s16;s19;s19;s10;s11;s12;s12;s14;s13;s13;s16;s8;s18;s19;s3;s21;s21;s21;s22;s22;s22;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.079755 0.000000 3.598881 7.153773 0.000000 4.735577 4.836287 4.941870 0.000000 4.340383 6.397519 3.672723 4.278381 0.000000 5.256824 8.155163 2.718172 5.265993 2.327941 0.000000 2.335287 2.444712 5.392701 4.518036 5.896584 7.070259 0.000000 3.760313 5.753572 2.730574 2.324380 3.636431 3.742573 4.448274 0.000000 7.158502 7.419725 6.232449 2.773313 6.085809 6.276855 6.957875 3.730734 0.000000 1.475503 3.347492 4.963223 5.382313 5.649118 6.719242 1.491247 4.809192 7.871956 0.000000 1.497150 4.318914 3.030914 3.669534 4.287295 4.905623 2.386108 2.490428 5.851460 2.380901 0.000000 2.466681 3.314521 4.503414 3.370186 5.309314 6.211505 1.479343 3.129968 5.612171 2.453881 1.581867 0.000000 2.546123 2.608983 6.129133 5.888366 5.961744 7.452360 2.152172 5.792869 8.568868 1.556357 3.604655 3.428261 0.000000 2.439404 4.933773 2.437730 2.876162 2.952563 3.592990 3.596176 1.468640 4.984001 3.647440 1.545491 2.624973 4.547160 0.000000 2.993102 1.239982 6.296485 4.875932 5.997724 7.566073 1.437135 5.268347 7.509028 2.113780 3.422364 2.626383 1.564105 4.288087 0.000000 2.849435 6.115903 1.464550 4.204720 2.421483 2.452627 4.715813 2.451050 5.995958 4.305521 2.533610 3.973473 5.200029 1.550954 5.350876 0.000000 4.700600 5.692232 4.087994 1.271818 4.211783 4.617165 4.840496 1.383079 2.484141 5.536300 3.426110 3.485342 6.328510 2.513064 5.493851 3.676724 0.000000 6.100343 7.058602 4.881324 2.473747 5.379284 5.300438 6.159082 2.490564 1.469929 6.914797 4.723157 4.725979 7.801794 3.889194 6.909570 4.827070 1.553273 0.000000 6.358236 7.394466 5.223726 3.477646 6.547052 6.279613 6.171454 3.118215 2.522959 6.991439 4.871273 4.706009 8.060553 4.485780 7.148428 5.474421 2.566280 1.575643 0.000000 4.159051 6.926199 2.435764 4.451625 1.381260 1.254510 5.931259 3.080716 5.966713 5.598182 3.902955 5.170048 6.247049 2.570674 6.344443 1.527535 3.991589 4.996485 5.981426 0.000000 7.823604 8.904499 6.264883 4.826538 7.704421 7.132520 7.689287 4.459582 3.035148 8.488910 6.336382 6.228387 9.594805 5.887832 8.684703 6.699843 3.916792 2.546038 1.543487 7.058029 0.000000 6.421920 6.703148 6.128882 3.525649 7.252664 7.378769 5.667407 3.819707 3.014746 6.739585 4.977323 4.319344 7.703156 4.932300 6.593213 6.194655 3.090036 2.576222 1.544333 6.868708 2.544830 0.000000 2.128918 4.238550 5.227158 6.236984 6.464227 7.271034 2.213156 5.413931 8.573463 1.102339 2.927011 3.080934 2.309821 4.342169 3.011078 4.839441 6.246535 7.521368 7.409346 6.240422 8.848519 7.156836 0.000000 2.127447 5.257527 2.702359 4.365915 4.929544 5.059909 3.061808 2.744381 6.164264 2.906024 1.107808 2.233833 4.346802 2.184397 4.292188 2.777646 3.841312 4.883979 4.758048 4.255465 6.112099 4.980550 3.059873 0.000000 3.145315 3.064195 4.882795 2.462668 5.058372 6.169593 2.128822 2.952384 4.854114 3.256095 2.243803 1.103878 3.876869 2.664184 2.774643 4.177524 2.893774 4.187269 4.400334 5.114132 5.936002 3.943070 4.050341 3.051606 0.000000 3.279237 4.068798 4.843625 3.822367 6.177285 6.800516 2.149517 3.452540 5.621699 3.134463 2.228750 1.102416 4.252242 3.318474 3.437027 4.618998 3.742026 4.692838 4.308242 5.874394 5.755808 3.761599 3.448878 2.383796 1.798632 0.000000 2.689448 4.336762 3.389332 2.494595 2.557237 3.891905 3.565120 2.100623 4.961676 3.746011 2.168872 2.806467 4.276269 1.103935 3.892007 2.185955 2.618765 4.138624 4.969653 2.732349 6.398299 5.264234 4.641475 3.087442 2.510089 3.705279 0.000000 2.642853 3.044113 6.015962 5.937439 5.337437 6.986979 2.957596 5.838578 8.676692 2.237066 3.861898 3.982995 1.100337 4.481016 2.243107 4.923817 6.406512 7.936178 8.387006 5.774299 9.917370 8.176153 3.053621 4.691851 4.282589 4.939635 4.067496 0.000000 3.465644 3.132692 7.055816 6.923203 7.001719 8.467288 2.884897 6.836800 9.582098 2.271660 4.558477 4.296229 1.100960 5.606556 2.266378 6.202734 7.373956 8.821464 8.991445 7.278420 10.517801 8.545754 2.599668 5.177101 4.806195 4.978543 5.375439 1.809806 0.000000 2.333676 5.904340 2.124162 4.922377 2.715331 3.113304 4.517994 3.389164 6.970090 3.793891 2.639268 4.120208 4.579488 2.163886 5.031913 1.107971 4.576365 5.834667 6.421131 2.152265 7.703822 7.000809 4.287860 2.946919 4.468395 4.865549 2.576700 4.204074 5.512575 0.000000 4.222690 6.651810 2.279136 3.244513 4.094530 3.582472 5.108923 1.025056 4.053635 5.331348 2.951828 3.779686 6.469492 2.119565 6.068165 2.573044 2.104812 2.643589 3.003102 3.216767 4.143681 3.996166 5.774894 2.820964 3.796657 3.904787 2.973739 6.538658 7.477285 3.583183 0.000000 6.434998 7.862862 4.575580 3.237602 5.199597 4.703028 6.847782 2.675504 2.112784 7.420918 5.110991 5.417975 8.363484 4.093858 7.625092 4.689563 2.173950 1.109734 2.172760 4.652975 2.696061 3.505683 7.991953 5.166131 4.985195 5.431197 4.448225 8.407781 9.407870 5.771241 2.512590 0.000000 5.754797 7.340225 4.416240 3.803701 6.307242 5.846262 5.796075 2.748097 3.452759 6.440839 4.269625 4.337260 7.651413 4.028511 6.911599 4.874653 2.728811 2.186449 1.112100 5.564842 2.171464 2.173891 6.744498 3.951496 4.284560 3.886453 4.726539 7.996794 8.560171 5.784685 2.378350 2.492012 0.000000 4.486646 8.015084 0.996387 5.502713 3.716129 2.153793 6.353393 3.334069 6.530995 5.891098 3.995673 5.454239 6.988700 3.206311 7.194374 2.009428 4.596075 5.221360 5.673720 2.347822 6.548817 6.744434 6.159205 3.695090 5.752961 5.800129 4.037133 6.779567 7.919282 2.656433 2.776226 4.713660 4.909587 0.000000 8.484899 9.163673 7.079027 4.936731 8.080110 7.669354 8.213171 5.037245 2.657337 9.119337 7.011815 6.773208 10.109793 6.469901 9.087471 7.360285 4.226679 2.750739 2.173481 7.581544 1.104332 2.820874 9.564771 6.922122 6.321274 6.360462 6.825141 10.406536 11.046577 8.378802 4.878145 2.998979 3.083133 7.341097 0.000000 8.254242 9.334409 6.805669 5.632452 8.583109 7.963199 7.985525 5.172954 4.026302 8.802404 6.760653 6.566806 9.980713 6.532847 9.072355 7.360703 4.747958 3.521638 2.195724 7.872695 1.105584 2.761697 9.047764 6.411054 6.394946 5.927513 7.121649 10.402702 10.838730 8.312044 4.798333 3.731747 2.551503 7.141443 1.795999 0.000000 8.047420 9.527958 5.996772 5.260600 7.555756 6.678417 8.218665 4.551748 3.450890 8.865795 6.597363 6.741918 10.016994 5.997885 9.231915 6.568862 4.205766 2.819431 2.207197 6.793048 1.107278 3.517723 9.208788 6.304869 6.504325 6.348919 6.578382 10.258180 10.972262 7.617469 4.048050 2.506662 2.503790 6.121344 1.792477 1.789792 0.000000 5.531436 5.612887 5.773825 2.958798 6.732314 7.126618 4.603258 3.410840 3.378730 5.742696 4.152025 3.301776 6.643034 4.270724 5.498152 5.663253 2.759121 2.846584 2.214360 6.451087 3.522347 1.105991 6.209776 4.295240 2.896860 2.796352 4.521962 7.145198 7.473014 6.356839 3.800613 3.852594 2.537026 6.497783 3.836665 3.788786 4.388164 0.000000 7.203958 6.999613 6.989642 3.681603 7.691417 7.953476 6.318522 4.503347 2.675229 7.490540 5.803423 5.037395 8.306790 5.628242 7.075940 6.931787 3.496302 2.818593 2.180723 7.449457 2.796707 1.104802 7.994218 5.937739 4.467074 4.583353 5.788394 8.745406 9.153398 7.758899 4.783455 3.800190 3.090817 7.557463 2.621549 3.101411 3.832502 1.788893 0.000000 6.907469 7.257139 6.641313 4.564949 8.156525 8.154371 6.041594 4.607118 4.026953 7.101104 5.474988 4.771619 8.155286 5.658173 7.080240 6.870191 4.081624 3.541140 2.192038 7.674239 2.781053 1.105264 7.368690 5.304566 4.591608 3.995186 6.101258 8.734569 8.914377 7.629740 4.640304 4.343634 2.527738 7.282520 3.179264 2.538499 3.783976 1.789706 1.788989 0.000000 7.741008 8.101409 6.541931 3.350374 6.071228 6.170719 7.733245 4.225832 1.023285 8.563332 6.499538 6.409957 9.210718 5.449412 8.211470 6.281477 3.074475 2.105935 3.326429 6.003060 3.576688 4.007549 9.302056 6.833812 5.635549 6.509759 5.368226 9.215629 10.254027 7.286428 4.491994 2.274179 4.182746 6.700883 3.100859 4.633222 3.739854 4.388439 3.645061 4.987320 0.000000 6.926010 6.678045 6.523546 2.284617 6.033496 6.596007 6.496096 3.864372 1.028562 7.514247 5.700726 5.258181 8.063003 4.916434 6.901044 6.087951 2.490034 2.076214 3.055326 6.109446 3.817402 3.094057 8.285949 6.165755 4.367920 5.351087 4.708619 8.179996 9.053605 6.967978 4.411813 2.918278 3.951260 6.919003 3.432721 4.704871 4.373351 3.190596 2.622915 4.159947 1.695200 0.000000 5.328560 7.188634 4.400452 4.841602 0.995289 2.439396 6.848958 4.367400 6.367388 6.624433 5.263616 6.244641 6.859773 3.877578 6.879074 3.297193 4.793216 5.802611 7.090324 1.969023 8.134294 7.876954 7.448637 5.881504 5.915302 7.099853 3.454444 6.173436 7.886065 3.615435 4.765471 5.513630 6.930894 4.258265 8.432092 9.073821 7.910453 7.434361 8.232876 8.822599 6.193456 6.353587 0.000000 C13H21N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1555999999998 AuxInfo=1/0/N:21,22,13,12,19,11,15,10,18,14,16,17,20,9,8,7,2,3,4,5,6,1/E:(1,2)/CRV:7.3,12.3,13.3,17.1,19.1,21.1/rA:43OO1OO1OO1NNNCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s1;s7s11;s10;s8s11;s2s7s13;s3s14;s4s8;s9s17;s18;s5s6s16;s19;s19;s10;s11;s12;s12;s14;s13;s13;s16;s8;s18;s19;s3;s21;s21;s21;s22;s22;s22;s9;s9;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3078561 0.1977118 0.1465551 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13268 LenP2D= 41535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.84D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1121.66206422766 -1121.01354172119 0.648522506471 -1121.83017492533 -0.816633204134 -1122.06705774916 -0.236882823832 -1122.13095192845 -0.063894179294 -1122.18750509580 -0.056553167346 -1122.19080004705 -0.003294951255 -1122.19102790366 -0.000227856610 -1122.19117848724 -0.000150583574 -1122.19118413216 -0.000005644916 -1122.19131159443 -0.000127462271 -1122.19131124123 0.000000353199 -1122.19131195429 -0.000000713066 -1122.19131214704 -0.000000192746 -1122.19131220885 -0.000000061811 -1122.19131221097 -0.000000002115 -1122.19131221108 -0.000000000112 -1122.19131221113 -0.000000000051 -1122.19131221114 -0.000000000008 -1122.19131221 19 1.117102344720e+03 -6.548771268078e+03 2.347802965169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630098. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D+02 4.21D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.67D+01 3.12D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.23D-01 6.66D-02. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.13D-04 7.64D-04. 84 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.27D-08 1.06D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.04D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.02D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.257 4.142 167.319 -6.177 -8.893 160.734 289.112 16.197 272.389 -23.091 -48.837 320.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4506.400S 2017-05-27T07:02:48.000+02:00 -18.84647 -18.80446 -18.79016 -18.78978 -18.75889 -18.74507 -14.04006 -14.03526 -13.97129 -10.07102 -10.01258 -10.00723 -9.99956 -9.99392 -9.97650 -9.96933 -9.94746 -9.94345 -9.92370 -9.90781 -9.87680 -9.87621 -1.05554 -0.98667 -0.98083 -0.96142 -0.95837 -0.95437 -0.87388 -0.86089 -0.80751 -0.75345 -0.72920 -0.71161 -0.67330 -0.63348 -0.62044 -0.60952 -0.59774 -0.57781 -0.55801 -0.55229 -0.51117 -0.50281 -0.49757 -0.48136 -0.47233 -0.46866 -0.45916 -0.45212 -0.44409 -0.43359 -0.42454 -0.41648 -0.40046 -0.39615 -0.39483 -0.38910 -0.38672 -0.37463 -0.37060 -0.36782 -0.36433 -0.35390 -0.35179 -0.33880 -0.33012 -0.32763 -0.32706 -0.32393 -0.32144 -0.31074 -0.30765 -0.29575 -0.28802 -0.28479 -0.27433 -0.25532 -0.24214 -0.23242 -0.22898 -0.21808 -0.21446 -0.18101 -0.08516 -0.04541 -0.03649 0.00659 0.01996 0.02489 0.05018 0.06164 0.06548 0.07525 0.08060 0.08938 0.09370 0.10254 0.10760 0.11099 0.11346 0.12189 0.12496 0.12761 0.13201 0.13786 0.14119 0.14454 0.14895 0.15820 0.16097 0.16539 0.17268 0.17492 0.18297 0.18657 0.19078 0.19585 0.19867 0.20246 0.20287 0.21149 0.21885 0.22327 0.22962 0.24168 0.24445 0.25131 0.26212 0.27278 0.27433 0.28169 0.28819 0.29594 0.30262 0.30696 0.31041 0.31666 0.32239 0.33270 0.33721 0.34313 0.34568 0.35484 0.36175 0.36676 0.37408 0.38582 0.38780 0.39715 0.40547 0.41658 0.42083 0.42614 0.43203 0.43730 0.44679 0.45234 0.46263 0.46492 0.47416 0.49227 0.49386 0.50300 0.51734 0.52245 0.53207 0.54303 0.55401 0.57080 0.58266 0.59302 0.59709 0.61273 0.63826 0.63881 0.66859 0.68667 0.69249 0.70426 0.71608 0.72648 0.73154 0.75818 0.76851 0.77167 0.78199 0.78863 0.81064 0.82394 0.83022 0.84058 0.85438 0.86684 0.87677 0.88589 0.89560 0.90568 0.91429 0.92523 0.93150 0.94992 0.95041 0.97479 0.98272 0.99383 1.01170 1.01867 1.02242 1.03767 1.06423 1.07130 1.08249 1.09647 1.10252 1.11379 1.13643 1.14881 1.15914 1.17353 1.18738 1.21423 1.22247 1.23654 1.24515 1.28536 1.29134 1.30059 1.32029 1.36214 1.43182 1.45721 1.50597 1.54738 1.58239 1.65689 1.66278 1.70212 1.75342 1.80197 22.35286 22.41193 22.43364 22.46691 22.52103 22.56253 22.57304 22.59701 22.62198 22.63610 22.64932 22.65422 22.66900 31.48838 31.50691 31.51018 41.42062 41.47187 41.50796 41.52725 41.54096 41.57808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.305896 -0.176137 -0.477813 -0.274776 -0.389894 -0.246531 -0.123097 -0.390218 -0.596541 -0.020568 -0.031695 -0.453665 -0.549263 -0.131898 0.146967 -0.188327 0.194060 -0.270044 -0.009071 0.148735 -0.713354 -0.728564 0.247505 0.252086 0.303562 0.232232 0.308904 0.264321 0.254332 0.294985 0.325599 0.231660 0.182189 0.376314 0.252887 0.211400 0.196562 0.226423 0.242626 0.209022 0.273648 0.304134 0.397200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N N C C C C C C C C C C C C C -0.305896 -0.176137 -0.101499 -0.274776 0.007305 -0.246531 -0.123097 -0.064619 -0.018759 0.226937 0.220391 0.082129 -0.030610 0.177006 0.146967 0.106658 0.194060 -0.038384 0.173119 0.148735 -0.052506 -0.050493 0.00000 1.45536701e-01 1.67372832e+00 -9.98887266e-01 1.99257403e+02 4.14166550e+00 1.67318835e+02 -6.17654152e+00 -8.89282457e+00 1.60734139e+02 -4.5350 -0.0007 -0.0007 -0.0003 1.3166 9.4561 18.1918 24.4469 32.0481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1302 24.2668 32.0449 33.9210 47.9264 50.6970 60.9428 82.0766 100.1665 113.4738 116.2800 134.0244 159.7705 199.5696 212.8892 220.5587 231.7376 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